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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structure and stability of alkali gallates structurally reminiscent of hollandite

Abstract Single crystals of CsGa 7 O 11 , RbGa 7 O 11 , and RbGa 4 In 5 O 14 were grown from alkali halide melts and their structures were characterized by single crystal and powder X‐ray diffraction. CsGa 7 O 11 and RbGa 7 O 11 adopt the same structure type, reminiscent of the hollandite structure type, as it contains nearly rectangular channels made up of two dimers of edge‐sharing GaO 6 octahedra, and two corner‐sharing octahedron/tetrahedron pairs. The structure of RbGa 4 In 5 O 14 is more complex and is comprised of indium octahedra, gallium trigonal bipyramids, and gallium tetrahedra, and contains similar sized tunnels as CsGa 7 O 11 and RbGa 7 O 11 . CsGa 7 O 11 and RbGa 4 In 5 O 14 were further characterized by TGA, ion exchange experiments, and DFT studies revealing that both structures are thermodynamically stable up to 850°C; however, CsGa 7 O 11 decomposes to GaO(OH) xH 2 O when heated in warm aqueous solutions. CsGa 7 O 11 undergoes ion exchange in both an aqueous solution of RbCl and a RbNO 3 melt, as predicted by DFT studies, where the ion exchange is more extensive in the RbNO 3 melt.

Juillerat, Christian A.↗
DOE OSTI2013

Opportunities and challenges for structural health monitoring of radioactive waste systems and structures

Radioactive waste systems and structures (RWSS) are safety-critical facilities in need of monitoring over prolonged periods of time. Structural health monitoring (SHM) is an emerging technology that aims at monitoring the state of a structure through the use of networks of permanently mounted sensors. SHM technologies have been developed primarily within the aerospace and civil engineering communities. This paper addresses the issue of transitioning the SHM concept to the monitoring of RWSS and evaluates the opportunities and challenges associated with this process. Guided wave SHM technologies utilizing structurally-mounted piezoelectric wafer active sensors (PWAS) have a wide range of applications based on both propagating-wave and standing-wave methodologies. Hence, opportunities exist for transitioning these SHM technologies into RWSS monitoring. However, there exist certain special operational conditions specific to RWSS such as: radiation field, caustic environments, marine environments, and chemical, mechanical and thermal stressors. In order to address the high discharge of used nuclear fuel (UNF) and the limited space in the storage pools the U.S. the Department of Energy (DOE) has adopted a 'Strategy for the Management and Disposal of Used Nuclear Fuel and High-Level Radioactive Waste' (January 2013). This strategy endorses the key principles that underpin the Blue Ribbon Commission's on America's Nuclear Future recommendations to develop a sustainable program for deploying an integrated system capable of transporting, storing, and disposing of UNF and high-level radioactive waste from civilian nuclear power generation, defense, national security, and other activities. This will require research to develop monitoring, diagnosis, and prognosis tools that can aid to establish a strong technical basis for extended storage and transportation of UNF. Monitoring of such structures is critical for assuring the safety and security of the nation's spent nuclear fuel until a national policy for closure of the nuclear fuel cycle is defined and implemented. In addition, such tools can provide invaluable and timely information for verification of the predicted mechanical performance of RWSS (e.g. concrete or steel barriers) during off-normal occurrence and accident events such as the tsunami and earthquake event that affected Fukushima Daiichi nuclear power plant. The ability to verify the conditions, health, and degradation behavior of RWSS over time by applying nondestructive testing (NDT) as well as development of nondestructive evaluation (NDE) tools for new degradation processes will become challenging. The paper discusses some of the challenges associated to verification and diagnosis for RWSS and identifies SHM technologies which are more readily available for transitioning into RWSS applications. Fundamental research objectives that should be considered for the transition of SHM technologies (e.g., radiation hardened piezoelectric materials) for RWSS applications are discussed. The paper ends with summary, conclusions, and suggestions for further work. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B

Toxin B (TcdB) is a primary cause of Clostridioides difficile infection (CDI). This toxin acts by glucosylating small GTPases in the Rho/Ras families, but the structural basis for TcdB recognition and selectivity of specific GTPase substrates remain unsolved. Here, we report the cocrystal structures of the glucosyltransferase domain (GTD) of two distinct TcdB variants in complex with human Cdc42 and R-Ras, respectively. These structures reveal a common structural mechanism by which TcdB recognizes Rho and R-Ras. Furthermore, we find selective clustering of adaptive residue changes in GTDs that determine their substrate preferences, which helps partition all known TcdB variants into two groups that display distinct specificities toward Rho or R-Ras. Mutations that selectively disrupt GTPases binding reduce the glucosyltransferase activity of the GTD and the toxicity of TcdB holotoxin. These findings establish the structural basis for TcdB recognition of small GTPases and reveal strategies for therapeutic interventions for CDI.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Structural mechanism of the formation of mineral Na-tveitite-a new type of phase with a fluorite-derivative structure-in the NaF-CaF{sub 2}-(Y,Ln)F{sub 3} natural system

Relationships between the chemical compositions and structures of the mineral tveitite from the southern Norway pegmatites (with the idealized formula Ca{sub 14}Y{sub 5}F{sub 43}) and Na-tveitite from the Rov mountain (Keivy, Kola Peninsula) Na{sub 2.5}Ca{sub 10}Ln{sub 1.5}Y{sub 5}F{sub 42} are considered. According to the structural mechanism of its formation, Na-tveitite is a nanocomposite crystal based on the crystalline matrix Ca{sub 14}Y{sub 5}F{sub 43} with the ordered arrangement of {l_brace}Ca{sub 8}[CaY{sub 5}]F{sub 69}{r_brace} clusters which contain anionic {l_brace}F{sub 13}{r_brace} cuboctahedra with F{sup 1-} at the center. When Na-tveitite is formed, 29% of these clusters are statistically replaced by Na-'Y' clusters {l_brace}[Na{sub 0.5}(Y,Ln){sub 0.5}]{sub 14}F{sub 64}{r_brace} with {l_brace}F{sub 8}{r_brace} cubes at the center (analogs of matrix fluorite groups {l_brace}Ca{sub 14}F{sub 64}{r_brace}). This replacement gives rise to composition-imperfect (Na, Ca, 'Y') cationic positions and occupancy-deficient F positions, which correspond to {l_brace}F{sub 13}{r_brace} cuboctahedra and the {l_brace}F{sub 8}{r_brace} cubes that replace them. The difference between Na-tveitite and fluorite phases M{sub 1-x}R{sub x}F{sub 2+x} is as follows: its matrix is the structure of the ordered phase (tveitite) into which Na-containing rare earth fragments of fluorite-type structure are incorporated instead of ordered-phase structural blocks (clusters).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Nonlinear screening of dust grains and structurization of dusty plasma: II. formation and stability of dust structures

The second part of the review on dust structures (the first part was published in Plasma Phys. Rep. 39, 515 (2013)) is devoted to experimental and theoretical studies on the stability of structures and their formation from the initially uniform dusty plasma components. The applicability limits of theoretical results and the role played by nonlinearity in the screening of dust grains are considered. The importance of nonlinearity is demonstrated by using numerous laboratory observations of planar clusters and volumetric dust structures. The simplest compact agglomerates of dust grains in the form of stable planar clusters are discussed. The universal character of instability resulting in the structurization of an initially uniform dusty plasma is shown. The fundamental correlations described in the first part of the review, supplemented with effects of dust inertia and dust friction by the neutral gas, are use to analyze structurization instability. The history of the development of theoretical ideas on the physics of the cluster formation for different types of interaction between dust grains is described.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

IPET and FETR: Experimental Approach for Studying Molecular Structure Dynamics by Cryo-Electron Tomography of a Single-Molecule Structure

The dynamic personalities and structural heterogeneity of proteins are essential for proper functioning. Structural determination of dynamic/heterogeneous proteins is limited by conventional approaches of X-ray and electron microscopy (EM) of single-particle reconstruction that require an average from thousands to millions different molecules. Cryo-electron tomography (cryoET) is an approach to determine three-dimensional (3D) reconstruction of a single and unique biological object such as bacteria and cells, by imaging the object from a series of tilting angles. However, cconventional reconstruction methods use large-size whole-micrographs that are limited by reconstruction resolution (lower than 20 Å), especially for small and low-symmetric molecule (,400 kDa). In this study, we demonstrated the adverse effects from image distortion and the measuring tilt-errors (including tilt-axis and tilt-angle errors) both play a major role in limiting the reconstruction resolution. Therefore, we developed a ‘‘focused electron tomography reconstruction’’ (FETR) algorithm to improve the resolution by decreasing the reconstructing image size so that it contains only a single-instance protein. FETR can tolerate certain levels of image-distortion and measuring tilt-errors, and can also precisely determine the translational parameters via an iterative refinement process that contains a series of automatically generated dynamic filters and masks. To describe this method, a set of simulated cryoET images was employed; to validate this approach, the real experimental images from negative-staining and cryoET were used. Since this approach can obtain the structure of a single-instance molecule/particle, we named it individual-particle electron tomography (IPET) as a new robust strategy/approach that does not require a pre-given initial model, class averaging of multiple molecules or an extended ordered lattice, but can tolerate small tilt-errors for high-resolution single ‘‘snapshot’’ molecule structure determination. Thus, FETR/IPET provides a completely new opportunity for a single-molecule structure determination, and could be used to study the dynamic character and equilibrium fluctuation of macromolecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Development of the local and average structure of a V-Mo-Nb oxide catalyst with Mo 5 O 14 -like structure during synthesis from nanostructured precursors

A combination of X-ray and neutron PDF measurements with powder diffraction and EXAFS data was used to determine the structures of a V-Mo-Nb-oxide catalyst and its poorly crystallized precursors that exhibit the strongest catalytic activities. The crystalline material belongs to space group P-4 2 1 m, a = 22.8, c = 4.002, and is build up of pentagonal MeO 7 bipyramids surrounded by edge sharing Me-octahedrons (Me = Mo, V, Nb). In the average structure all MeO 7 units are at the same z-level, while the local structure analysis shows systematic shifts along [001]. Samples synthesized at 300 °C and 400 °C exhibit a nanostructure, whose local structure predates the final crystalline structure. Initial nanoparticles are spherical and grow predominantly along the c-axis. The successful analysis required a reverse analysis that took the crystalline material as starting model for the samples synthesized at lower temperatures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Rational Selection of Transition-Metal Oxide Electrocatalysts from Structure Electronic Structure-Activity Relations: The Role of Defects, Strain, and Sub-Surface Layering

This BES research investigates the physicochemical properties of metal oxides and how they affect electrocatalytic functionalities. The goal is to develop a predictive framework for realizing top-performing electrocatalytic materials for energy-critical reactions. The hypothesis is that well-defined thin films allow detailed mapping of structural-activity relationships because flat surfaces are more straightforward to characterize. Furthermore, the well-defined nature of thin-film metal oxides allows precise tuning of structural and chemical variables for structure-activity-relationship mapping. The proposed research has two technical objectives. The first is to experimentally assess whether the binding energies of surface oxygen can serve as an activity descriptor for oxygen electrocatalysis on metal oxides and then how to control them by tuning the structure and chemical variables. The second is to find the rate-limiting process in oxygen electrocatalysis and other small-molecule reactions. Similar mechanistic insights have been developed on well-defined platinum surfaces but not yet on oxides. This research addresses this gap and uses electrochemistry and X-ray photoemission spectroscopy to study oxide surface chemistry. The obtained insights are collectively analyzed to reveal how the oxides’ structural and chemical variables affect kinetics and can be used to design more active electrocatalysts for energy-critical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Combustible structural composites and methods of forming combustible structural composites

Combustible structural composites and methods of forming same are disclosed. In an embodiment, a combustible structural composite includes combustible material comprising a fuel metal and a metal oxide. The fuel metal is present in the combustible material at a weight ratio from 1:9 to 1:1 of the fuel metal to the metal oxide. The fuel metal and the metal oxide are capable of exothermically reacting upon application of energy at or above a threshold value to support self-sustaining combustion of the combustible material within the combustible structural composite. Structural-reinforcing fibers are present in the composite at a weight ratio from 1:20 to 10:1 of the structural-reinforcing fibers to the combustible material. Other embodiments and aspects are disclosed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Combustible structural composites and methods of forming combustible structural composites

Combustible structural composites and methods of forming same are disclosed. In an embodiment, a combustible structural composite includes combustible material comprising a fuel metal and a metal oxide. The fuel metal is present in the combustible material at a weight ratio from 1:9 to 1:1 of the fuel metal to the metal oxide. The fuel metal and the metal oxide are capable of exothermically reacting upon application of energy at or above a threshold value to support self-sustaining combustion of the combustible material within the combustible structural composite. Structural-reinforcing fibers are present in the composite at a weight ratio from 1:20 to 10:1 of the structural-reinforcing fibers to the combustible material. Other embodiments and aspects are disclosed.

36 MATERIALS SCIENCE↗